2-sulfanylidene-1,3-dihydroimidazole-4,5-dicarboxylic acid

C5H4N2O4S — CID 14285853

IUPAC2-sulfanylidene-1,3-dihydroimidazole-4,5-dicarboxylic acid
SMILESO=C(O)c1[nH]c(=S)[nH]c1C(=O)O
InChIInChI=1S/C5H4N2O4S/c8-3(9)1-2(4(10)11)7-5(12)6-1/h(H,8,9)(H,10,11)(H2,6,7,12)
InChIKeyLKCIFJOJYSIJOQ-UHFFFAOYSA-N
MW188.16 g/mol
LogP0.47
Rot. Bonds2

About 2-sulfanylidene-1,3-dihydroimidazole-4,5-dicarboxylic acid

2-sulfanylidene-1,3-dihydroimidazole-4,5-dicarboxylic acid (PubChem CID 14285853) has the molecular formula C5H4N2O4S and a molecular weight of 188.16 g/mol. Its IUPAC name is 2-sulfanylidene-1,3-dihydroimidazole-4,5-dicarboxylic acid.

Molecular Properties

Compound Name2-sulfanylidene-1,3-dihydroimidazole-4,5-dicarboxylic acid
PubChem CID14285853
Molecular FormulaC5H4N2O4S
Molecular Weight188.16 g/mol
Exact Mass187.99
IUPAC Name2-sulfanylidene-1,3-dihydroimidazole-4,5-dicarboxylic acid
SMILESO=C(O)c1[nH]c(=S)[nH]c1C(=O)O
InChIInChI=1S/C5H4N2O4S/c8-3(9)1-2(4(10)11)7-5(12)6-1/h(H,8,9)(H,10,11)(H2,6,7,12)
InChIKeyLKCIFJOJYSIJOQ-UHFFFAOYSA-N
XLogP0.47
TPSA106.18 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.16
LogP ≤ 50.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidene-1,3-dihydroimidazole-4,5-dicarboxylic acid?
The IUPAC name of 2-sulfanylidene-1,3-dihydroimidazole-4,5-dicarboxylic acid (CID 14285853) is 2-sulfanylidene-1,3-dihydroimidazole-4,5-dicarboxylic acid.
What is the SMILES notation for 2-sulfanylidene-1,3-dihydroimidazole-4,5-dicarboxylic acid?
The canonical SMILES for 2-sulfanylidene-1,3-dihydroimidazole-4,5-dicarboxylic acid is O=C(O)c1[nH]c(=S)[nH]c1C(=O)O.
What is the InChIKey of 2-sulfanylidene-1,3-dihydroimidazole-4,5-dicarboxylic acid?
The InChIKey is LKCIFJOJYSIJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2O4S/c8-3(9)1-2(4(10)11)7-5(12)6-1/h(H,8,9)(H,10,11)(H2,6,7,12).
What are the key properties of 2-sulfanylidene-1,3-dihydroimidazole-4,5-dicarboxylic acid?
2-sulfanylidene-1,3-dihydroimidazole-4,5-dicarboxylic acid has a molecular weight of 188.16 g/mol, XLogP of 0.47, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-1,3-dihydroimidazole-4,5-dicarboxylic acid is sourced from PubChem (CID 14285853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).